-
(6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
-
ChemBase ID:
177624
-
Molecular Formular:
C19H25NOS
-
Molecular Mass:
315.4729
-
Monoisotopic Mass:
315.16568543
-
SMILES and InChIs
SMILES:
c1cc(c2c(c1)C[C@@H](CC2)N(CCc1cccs1)CCC)O
Canonical SMILES:
CCCN([C@@H]1CCc2c(C1)cccc2O)CCc1cccs1
InChI:
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m1/s1
InChIKey:
KFQYTPMOWPVWEJ-MRXNPFEDSA-N
-
Cite this record
CBID:177624 http://www.chembase.cn/molecule-177624.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
|
|
|
IUPAC Traditional name
|
(6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
|
|
|
Synonyms
|
(6R)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
|
(+)-N 0437
|
N 0924
|
ent-Rotigotine
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
10.030946
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.758364
|
LogD (pH = 7.4)
|
2.214749
|
Log P
|
4.339128
|
Molar Refractivity
|
94.5579 cm3
|
Polarizability
|
36.32044 Å3
|
Polar Surface Area
|
23.47 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Loschmann, P., et al.: Eur. J. Pharmacol., 166, 373 (1989)
- • Edgar, D., et al.: J. Pharmacol. Exp. Ther., 283, 757 (1989)
- • Ferreira, J., et al.: Lancet, 355, 1333 (1989)
- • Arnulf, I., et al.: Neurology, 58, 1019 (1989)
- • Wisor, J., et al.: Neuroscience, 132,
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent